ACCESSION: MSBNK-RIKEN_IMS-LQB00568
RECORD_TITLE: PE 38:5; LC-ESI-QTOF; MS2
DATE: 2016.10.03
AUTHORS: Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COPYRIGHT: Copyright(C) 2017 RIKEN IMS
COMMENT: Found in mouse muscle; TwoDicalId=134; MgfFile=160824_Muscle_AA_Neg_19; MgfId=942

CH$NAME: PE 38:5
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₃H₇₆NO₈P
CH$EXACT_MASS: 766.0559999999998
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-
CH$LINK: INCHIKEY BXSFSSDQHFBPDQ-SFVLIGPRSA-N
CH$LINK: PUBCHEM CID:138131789

AC$INSTRUMENT: AB Sciex TripleTOF 5600+ system (Q-TOF) equipped with a DuoSpray ion source
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45V
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC Peptide BEH C18 column (50*2.1 mm; 1.7 um; 130A)(Waters Co.,Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 45 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min 0% B; 1 min 0% B; 5 min 40% B; 7.5 min 64% B; 12.0 min 64% B; 12.5 min 82.5% B, 19 min 85% B; 20 min 95% B; 20.1 min 0% B; 25 min 0% B.
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.796544
AC$CHROMATOGRAPHY: SOLVENT A 1:1:3 acetonitrile:methanol:water (v/v/v) with 5 mM ammonium acetate and 10 nM EDTA.
AC$CHROMATOGRAPHY: SOLVENT B 100% isopropanol with 5 mM ammonium acetate and 10 nM EDTA.

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 764.5211

PK$SPLASH: splash10-06vi-0079100700-8ec553e0ce482d019f39
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  78.959 81 7
  140.007 101 9
  140.014 142 13
  177.162 50 4
  179.178 40 3
  196.039 356 34
  231.212 490 47
  251.202 92 8
  255.231 5995 577
  257.232 41 3
  283.229 62 5
  285.259 2405 231
  301.214 31 2
  311.235 100 9
  327.22 20 1
  328.213 93 8
  329.247 10381 999
  391.243 20 1
  434.26 163 15
  434.277 163 15
  452.244 113 10
  452.276 1559 150
  452.31 133 12
  508.275 170 16
  526.288 118 11
  616.615 34 3
  756.513 20 1
  762.103 40 3
  764.458 114 10
  764.486 781 75
  764.522 7287 701
  764.59 124 11
  764.986 21 2
  765.514 21 2
//